(1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate

C11H13N3O2 — CID 57180945

IUPAC(1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate
SMILESO=C(ONC1=NCCCN1)c1ccccc1
InChIInChI=1S/C11H13N3O2/c15-10(9-5-2-1-3-6-9)16-14-11-12-7-4-8-13-11/h1-3,5-6H,4,7-8H2,(H2,12,13,14)
InChIKeyZIVIIVKOOYEDBQ-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.70
Rot. Bonds1

About (1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate

(1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate (PubChem CID 57180945) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is (1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate.

Molecular Properties

Compound Name(1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate
PubChem CID57180945
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name(1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate
SMILESO=C(ONC1=NCCCN1)c1ccccc1
InChIInChI=1S/C11H13N3O2/c15-10(9-5-2-1-3-6-9)16-14-11-12-7-4-8-13-11/h1-3,5-6H,4,7-8H2,(H2,12,13,14)
InChIKeyZIVIIVKOOYEDBQ-UHFFFAOYSA-N
XLogP0.70
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

HM 197
CID 197983
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(2-Amino-1,4,5,6-tetrahydropyrimidin-5-yl) benzoate
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(2-Isocyanatoethylamino) benzoate
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N'-(Benzoyloxy)methanimidamide
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Frequently Asked Questions

What is the IUPAC name of (1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate?
The IUPAC name of (1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate (CID 57180945) is (1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate.
What is the SMILES notation for (1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate?
The canonical SMILES for (1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate is O=C(ONC1=NCCCN1)c1ccccc1.
What is the InChIKey of (1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate?
The InChIKey is ZIVIIVKOOYEDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c15-10(9-5-2-1-3-6-9)16-14-11-12-7-4-8-13-11/h1-3,5-6H,4,7-8H2,(H2,12,13,14).
What are the key properties of (1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate?
(1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate has a molecular weight of 219.24 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4,5,6-tetrahydropyrimidin-2-ylamino) benzoate is sourced from PubChem (CID 57180945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).